2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole

C23H17N5OS2 — CID 29106806

IUPAC2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(Sc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)o1
InChIInChI=1S/C23H17N5OS2/c1-13-6-2-3-8-15(13)20-27-28-23(29-20)31-22-18-16-9-4-10-17(16)30-21(18)25-19(26-22)14-7-5-11-24-12-14/h2-3,5-8,11-12H,4,9-10H2,1H3
InChIKeyPNVNMESUQOEXIV-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.75
Rot. Bonds4

About 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole

2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 29106806) has the molecular formula C23H17N5OS2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
PubChem CID29106806
Molecular FormulaC23H17N5OS2
Molecular Weight443.56 g/mol
Exact Mass443.09
IUPAC Name2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(Sc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)o1
InChIInChI=1S/C23H17N5OS2/c1-13-6-2-3-8-15(13)20-27-28-23(29-20)31-22-18-16-9-4-10-17(16)30-21(18)25-19(26-22)14-7-5-11-24-12-14/h2-3,5-8,11-12H,4,9-10H2,1H3
InChIKeyPNVNMESUQOEXIV-UHFFFAOYSA-N
XLogP5.75
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9333518
2-(3-methylphenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 9335332
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275310
3-tert-butyl-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369608
2-(4-fluorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 9333751
12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 9110595
1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
12-(3,5-dimethoxyphenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9196176
N-methoxy-N-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2539843
N-(3-methylsulfanylpropyl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133304965
2-(4-methoxyphenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9334032

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole (CID 29106806) is 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(Sc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)o1.
What is the InChIKey of 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is PNVNMESUQOEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS2/c1-13-6-2-3-8-15(13)20-27-28-23(29-20)31-22-18-16-9-4-10-17(16)30-21(18)25-19(26-22)14-7-5-11-24-12-14/h2-3,5-8,11-12H,4,9-10H2,1H3.
What are the key properties of 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole?
2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 443.56 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 29106806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).